methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

C17H12N4O7S — CID 4070638

IUPACmethyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H12N4O7S/c1-28-15(22)9-19-13-6-5-12(21(26)27)8-14(13)29-17(19)18-16(23)10-3-2-4-11(7-10)20(24)25/h2-8H,9H2,1H3/b18-17-
InChIKeyZWYQILVRTQKLDW-ZCXUNETKSA-N
MW416.37 g/mol
LogP2.43
Rot. Bonds5

About methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 4070638) has the molecular formula C17H12N4O7S and a molecular weight of 416.37 g/mol. Its IUPAC name is methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
PubChem CID4070638
Molecular FormulaC17H12N4O7S
Molecular Weight416.37 g/mol
Exact Mass416.04
IUPAC Namemethyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
SMILESCOC(=O)Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H12N4O7S/c1-28-15(22)9-19-13-6-5-12(21(26)27)8-14(13)29-17(19)18-16(23)10-3-2-4-11(7-10)20(24)25/h2-8H,9H2,1H3/b18-17-
InChIKeyZWYQILVRTQKLDW-ZCXUNETKSA-N
XLogP2.43
TPSA146.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[3-(2-methoxy-2-oxoethyl)-6-nitro-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3670469
methyl 2-[6-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148119
methyl 2-[2-(4-fluorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4276060
methyl 2-(3,5-dinitrobenzoyl)imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4171604
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
methyl 2-(2-benzoylimino-5-nitro-1,3-benzothiazol-3-yl)acetate
CID 16851370
methyl 2-[2-[3-[(4-chlorophenyl)sulfonylamino]benzoyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 121042984
methyl 2-[6-fluoro-2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4188390
methyl 2-[2-(3,5-dinitrobenzoyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 5076207
methyl 2-[2-(2,4-dichlorobenzoyl)imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4999888
methyl 2-[5-nitro-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16851514
methyl 2-[2-[2-(2-chlorophenyl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 43941017

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate (CID 4070638) is methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
The InChIKey is ZWYQILVRTQKLDW-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H12N4O7S/c1-28-15(22)9-19-13-6-5-12(21(26)27)8-14(13)29-17(19)18-16(23)10-3-2-4-11(7-10)20(24)25/h2-8H,9H2,1H3/b18-17-.
What are the key properties of methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 416.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4070638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).